N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C28H33N5O2S — CID 166039411

About N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 166039411) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 166039411
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN4CCCC4=O)cc3)cn12
• InChI: InChI=1S/C28H33N5O2S/c1-3-31(4-2)15-6-14-29-27(35)22-12-13-24-25(17-22)36-28-30-23(19-33(24)28)21-10-8-20(9-11-21)18-32-16-5-7-26(32)34/h8-13,17,19H,3-7,14-16,18H2,1-2H3,(H,29,35)
• InChIKey: UULSTECFKSHGAS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 166039411) is N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CN4CCCC4=O)cc3)cn12.

What is the InChIKey of N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is UULSTECFKSHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-3-31(4-2)15-6-14-29-27(35)22-12-13-24-25(17-22)36-28-30-23(19-33(24)28)21-10-8-20(9-11-21)18-32-16-5-7-26(32)34/h8-13,17,19H,3-7,14-16,18H2,1-2H3,(H,29,35).

What are the key properties of N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 166039411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).